(2S)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(methylamino)propanamide

• ChemBase编号: 599089
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: c1(c(CNC(=O)[C@@H](NC)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: CN[C@H](C(=O)NCc1cccnc1Oc1ccc(cc1F)F)C
• InChI: InChI=1S/C16H17F2N3O2/c1-10(19-2)15(22)21-9-11-4-3-7-20-16(11)23-14-6-5-12(17)8-13(14)18/h3-8,10,19H,9H2,1-2H3,(H,21,22)/t10-/m0/s1
• InChIKey: CLGFKKNRRTVDHS-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(methylamino)propanamide
• IUPAC传统名: (2S)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(methylamino)propanamide
• 别名: N~1~-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-N~2~-methyl-L-alaninamide

理论计算性质

JChem

• Acid pKa: 13.362883
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.85676444
• LogD (pH = 7.4): 0.6488115
• Log P: 2.1575518
• 摩尔折射率: 81.4336 cm^3
• 极化性: 31.095667 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.35
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6